AS2717638 - Moligand™, ≥98% , Antagonist of LPA 5 receptor, CAS No.2148339-28-8, Antagonist of LPA 5 receptor

CAS: 2148339-28-8 Cat. No.: A607757 Formula: C₂₅H₂₅N₃O₅ Molecular Weight: 447.48 PubChem CID: 137333453

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AS2717638 is an oral active and selective lysophosphatidic acid receptor 5 (LPA5) antagonist, with an IC50 of 38 nM for hLPA5. AS2717638 also significantly improves PGE2-, PGF2α-, and AMPA-induced allodynia.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of LPA 5 receptor

Purity

≥98%

Names and Identifiers

Pubchem Sid

528763144

Canonical Smiles

CC1=CC2=C(C=C1)ON=C2N3C=C(C4=CC(=C(C=C4C3=O)OC)OC)C(=O)N5CCCCC5

IUPAC Name

6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one

InChIKey

QRMYHYZQUGJBBX-UHFFFAOYSA-N

INCHI

1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3

PubChem CID

137333453

MeSH Entry Terms

6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidin-1-ylcarbonyl)isoquinolin-1(2H)-one;AS2717638

Molecular Weight

447.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives N-acylpiperidines Benzisoxazoles Anisoles Pyridinones Alkyl aryl ethers Vinylogous amides Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridine carboxylic acid or derivatives - N-acyl-piperidine - Benzisoxazole - Anisole - Pyridinone - Alkyl aryl ether - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Isoxazole - Azole - Lactam - Carboxamide group - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

LPAR5 Tchem Lysophosphatidic acid receptor 5 (1 Activities)

Discover Target: LPAR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: DMSO: 54mg/mL (120.7mM),Need ultrasonic
• Molecular Weight: 447.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 447.179 Da
• Monoisotopic Mass: 447.179 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 782.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1